ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate

C23H25F3N4O4 — CID 42875131

IUPACethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C23H25F3N4O4/c1-2-34-22(33)16-7-9-28(10-8-16)20(31)18-13-19-21(32)29(11-12-30(19)27-18)14-15-3-5-17(6-4-15)23(24,25)26/h3-6,13,16H,2,7-12,14H2,1H3
InChIKeyCGTNHALELQHGRA-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.97
Rot. Bonds5

About ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 42875131) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate
PubChem CID42875131
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Nameethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C23H25F3N4O4/c1-2-34-22(33)16-7-9-28(10-8-16)20(31)18-13-19-21(32)29(11-12-30(19)27-18)14-15-3-5-17(6-4-15)23(24,25)26/h3-6,13,16H,2,7-12,14H2,1H3
InChIKeyCGTNHALELQHGRA-UHFFFAOYSA-N
XLogP2.97
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate (CID 42875131) is ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1.
What is the InChIKey of ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is CGTNHALELQHGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-2-34-22(33)16-7-9-28(10-8-16)20(31)18-13-19-21(32)29(11-12-30(19)27-18)14-15-3-5-17(6-4-15)23(24,25)26/h3-6,13,16H,2,7-12,14H2,1H3.
What are the key properties of ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42875131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).